methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate

C20H24O5 — CID 11824124

IUPACmethyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
SMILESC=CC[C@@]12C3=CC[C@@]4(C(=O)OC)C=CC(=O)[C@@](OC)(O[C@H]1CCC3)[C@@H]24
InChIInChI=1S/C20H24O5/c1-4-10-19-13-6-5-7-15(19)25-20(24-3)14(21)9-12-18(11-8-13,16(19)20)17(22)23-2/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3/t15-,16+,18+,19+,20+/m0/s1
InChIKeyNMPUEEUGBSRYGR-APQLOABGSA-N
MW344.41 g/mol
LogP2.72
Rot. Bonds4

About methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate

methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate (PubChem CID 11824124) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
PubChem CID11824124
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namemethyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate
SMILESC=CC[C@@]12C3=CC[C@@]4(C(=O)OC)C=CC(=O)[C@@](OC)(O[C@H]1CCC3)[C@@H]24
InChIInChI=1S/C20H24O5/c1-4-10-19-13-6-5-7-15(19)25-20(24-3)14(21)9-12-18(11-8-13,16(19)20)17(22)23-2/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3/t15-,16+,18+,19+,20+/m0/s1
InChIKeyNMPUEEUGBSRYGR-APQLOABGSA-N
XLogP2.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate?
The IUPAC name of methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate (CID 11824124) is methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate.
What is the SMILES notation for methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate?
The canonical SMILES for methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate is C=CC[C@@]12C3=CC[C@@]4(C(=O)OC)C=CC(=O)[C@@](OC)(O[C@H]1CCC3)[C@@H]24.
What is the InChIKey of methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate?
The InChIKey is NMPUEEUGBSRYGR-APQLOABGSA-N. The full InChI is InChI=1S/C20H24O5/c1-4-10-19-13-6-5-7-15(19)25-20(24-3)14(21)9-12-18(11-8-13,16(19)20)17(22)23-2/h4,8-9,12,15-16H,1,5-7,10-11H2,2-3H3/t15-,16+,18+,19+,20+/m0/s1.
What are the key properties of methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate?
methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,12S,13R,14S)-1-methoxy-2-oxo-13-prop-2-enyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,7-diene-5-carboxylate is sourced from PubChem (CID 11824124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).